(1S,5R)-3,4-dibromo-6-(hydroxymethyl)-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one

C9H8Br2O3 — CID 53247970

IUPAC(1S,5R)-3,4-dibromo-6-(hydroxymethyl)-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one
SMILESC[C@@]12O[C@@H](C=C1CO)C(=O)C(Br)=C2Br
InChIInChI=1S/C9H8Br2O3/c1-9-4(3-12)2-5(14-9)7(13)6(10)8(9)11/h2,5,12H,3H2,1H3/t5-,9+/m0/s1
InChIKeyOJTQRRMDXAFDNP-SSDLBLMSSA-N
MW323.97 g/mol
LogP1.65
Rot. Bonds1

About (1S,5R)-3,4-dibromo-6-(hydroxymethyl)-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one

(1S,5R)-3,4-dibromo-6-(hydroxymethyl)-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one (PubChem CID 53247970) has the molecular formula C9H8Br2O3 and a molecular weight of 323.97 g/mol. Its IUPAC name is (1S,5R)-3,4-dibromo-6-(hydroxymethyl)-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one.

Molecular Properties

Compound Name(1S,5R)-3,4-dibromo-6-(hydroxymethyl)-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one
PubChem CID53247970
Molecular FormulaC9H8Br2O3
Molecular Weight323.97 g/mol
Exact Mass321.88
IUPAC Name(1S,5R)-3,4-dibromo-6-(hydroxymethyl)-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one
SMILESC[C@@]12O[C@@H](C=C1CO)C(=O)C(Br)=C2Br
InChIInChI=1S/C9H8Br2O3/c1-9-4(3-12)2-5(14-9)7(13)6(10)8(9)11/h2,5,12H,3H2,1H3/t5-,9+/m0/s1
InChIKeyOJTQRRMDXAFDNP-SSDLBLMSSA-N
XLogP1.65
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.97
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3,4-dibromo-6-(hydroxymethyl)-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one?
The IUPAC name of (1S,5R)-3,4-dibromo-6-(hydroxymethyl)-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one (CID 53247970) is (1S,5R)-3,4-dibromo-6-(hydroxymethyl)-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one.
What is the SMILES notation for (1S,5R)-3,4-dibromo-6-(hydroxymethyl)-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one?
The canonical SMILES for (1S,5R)-3,4-dibromo-6-(hydroxymethyl)-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one is C[C@@]12O[C@@H](C=C1CO)C(=O)C(Br)=C2Br.
What is the InChIKey of (1S,5R)-3,4-dibromo-6-(hydroxymethyl)-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one?
The InChIKey is OJTQRRMDXAFDNP-SSDLBLMSSA-N. The full InChI is InChI=1S/C9H8Br2O3/c1-9-4(3-12)2-5(14-9)7(13)6(10)8(9)11/h2,5,12H,3H2,1H3/t5-,9+/m0/s1.
What are the key properties of (1S,5R)-3,4-dibromo-6-(hydroxymethyl)-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one?
(1S,5R)-3,4-dibromo-6-(hydroxymethyl)-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one has a molecular weight of 323.97 g/mol, XLogP of 1.65, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3,4-dibromo-6-(hydroxymethyl)-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one is sourced from PubChem (CID 53247970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).